6-[(2-chloro-4-fluorophenyl)methyl]-N-cyclohexyl-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide

C21H22ClFN4O2 — CID 122174711

IUPAC6-[(2-chloro-4-fluorophenyl)methyl]-N-cyclohexyl-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1nc2c(C(=O)NC3CCCCC3)c[nH]n2c(=O)c1Cc1ccc(F)cc1Cl
InChIInChI=1S/C21H22ClFN4O2/c1-12-16(9-13-7-8-14(23)10-18(13)22)21(29)27-19(25-12)17(11-24-27)20(28)26-15-5-3-2-4-6-15/h7-8,10-11,15,24H,2-6,9H2,1H3,(H,26,28)
InChIKeyCNAWQXBZBBETJX-UHFFFAOYSA-N
MW416.88 g/mol
LogP3.78
Rot. Bonds4

About 6-[(2-chloro-4-fluorophenyl)methyl]-N-cyclohexyl-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide

6-[(2-chloro-4-fluorophenyl)methyl]-N-cyclohexyl-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 122174711) has the molecular formula C21H22ClFN4O2 and a molecular weight of 416.88 g/mol. Its IUPAC name is 6-[(2-chloro-4-fluorophenyl)methyl]-N-cyclohexyl-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name6-[(2-chloro-4-fluorophenyl)methyl]-N-cyclohexyl-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID122174711
Molecular FormulaC21H22ClFN4O2
Molecular Weight416.88 g/mol
Exact Mass416.14
IUPAC Name6-[(2-chloro-4-fluorophenyl)methyl]-N-cyclohexyl-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1nc2c(C(=O)NC3CCCCC3)c[nH]n2c(=O)c1Cc1ccc(F)cc1Cl
InChIInChI=1S/C21H22ClFN4O2/c1-12-16(9-13-7-8-14(23)10-18(13)22)21(29)27-19(25-12)17(11-24-27)20(28)26-15-5-3-2-4-6-15/h7-8,10-11,15,24H,2-6,9H2,1H3,(H,26,28)
InChIKeyCNAWQXBZBBETJX-UHFFFAOYSA-N
XLogP3.78
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.88
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-chloro-4-fluorophenyl)methyl]-N-cyclohexyl-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 6-[(2-chloro-4-fluorophenyl)methyl]-N-cyclohexyl-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 122174711) is 6-[(2-chloro-4-fluorophenyl)methyl]-N-cyclohexyl-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 6-[(2-chloro-4-fluorophenyl)methyl]-N-cyclohexyl-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 6-[(2-chloro-4-fluorophenyl)methyl]-N-cyclohexyl-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1nc2c(C(=O)NC3CCCCC3)c[nH]n2c(=O)c1Cc1ccc(F)cc1Cl.
What is the InChIKey of 6-[(2-chloro-4-fluorophenyl)methyl]-N-cyclohexyl-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is CNAWQXBZBBETJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN4O2/c1-12-16(9-13-7-8-14(23)10-18(13)22)21(29)27-19(25-12)17(11-24-27)20(28)26-15-5-3-2-4-6-15/h7-8,10-11,15,24H,2-6,9H2,1H3,(H,26,28).
What are the key properties of 6-[(2-chloro-4-fluorophenyl)methyl]-N-cyclohexyl-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
6-[(2-chloro-4-fluorophenyl)methyl]-N-cyclohexyl-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 416.88 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-chloro-4-fluorophenyl)methyl]-N-cyclohexyl-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 122174711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).